#==============================================================================
data_global
#==============================================================================

_audit_creation_date             '2025-10-21'
_audit_creation_method           'PDXL Version 2.8.4.0 (Rigaku, 2017)'
loop_
    _audit_conform_dict_name
    _audit_conform_dict_version
    _audit_conform_dict_location
    cif_core.dic 2.4.2  ftp://ftp.iucr.org/pub/cif_core.dic
    cif_pd.dic   1.0.1  ftp://ftp.iucr.org/pub/cif_pd.dic

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_coeditor_code            ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name        'ENTER NAME'
_publ_contact_author_address
;
    ENTER ADDRESS
;
_publ_contact_author_fax         'ENTER FAX NUMBER'
_publ_contact_author_email       'ENTER EMAIL ADDRESS'
_publ_contact_author_phone       'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal          'ENTER JOURNAL NAME HERE'
_publ_requested_category          ? # CHOOSE FA FI FO FM EI EO EM AD or SC
_publ_requested_coeditor_name     ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
'   FIRST AUTHORS NAME '
;
    FIRST AUTHORS FOOTNOTES
;
;
    FIRST AUTHORS ADDRESS
;

#==============================================================================
# TEXT

_publ_section_synopsis
;
    ENTER SYNOPSIS
;
_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    PDXL Version 2.8.4.0 (2017).
    Integrated X-ray Powder Diffraction Software.
    Rigaku Corporation, Tokyo 196-8666, Japan.
;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;
#==============================================================================
data_RbMnFe_LT
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic
;
    ?
;
_chemical_name_common            'RbMnFe_LT'
_chemical_formula_structural     'C11.89 Fe1.98 Mn2 N11.89 O0.48 Rb1.94'
_chemical_formula_analytical      ?
_chemical_formula_moiety          ?
_chemical_formula_sum            'C11.89 Fe1.98 Mn2 N11.89 O0.48 Rb1.94'
_chemical_formula_weight          728.785
_chemical_melting_point           ?
_chemical_compound_source         ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system           tetragonal
_space_group_name_H-M_alt            'I -4 m 2'
_space_group_name_Hall                ?
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1  'x,y,z'
    2  '-x,-y,z'
    3  '-x,y,z'
    4  'x,-y,z'
    5  '-y,x,-z'
    6  'y,-x,-z'
    7  'y,x,-z'
    8  '-y,-x,-z'
    9  '1/2+x,1/2+y,1/2+z'
    10  '1/2-x,1/2-y,1/2+z'
    11  '1/2-x,1/2+y,1/2+z'
    12  '1/2+x,1/2-y,1/2+z'
    13  '1/2-y,1/2+x,1/2-z'
    14  '1/2+y,1/2-x,1/2-z'
    15  '1/2+y,1/2+x,1/2-z'
    16  '1/2-y,1/2-x,1/2-z'

_cell_length_a                        7.1042(3)
_cell_length_b                        7.1042(3)
_cell_length_c                       10.5319(5)
_cell_angle_alpha                    90
_cell_angle_beta                     90
_cell_angle_gamma                    90
_cell_volume                        531.54(4)
_cell_formula_units_Z                 1
_cell_measurement_temperature       100
_rigaku_reference_intensity_ratio     2.44
_rigaku_pref_orient_index_h 1
_rigaku_pref_orient_index_k 1
_rigaku_pref_orient_index_l 0
_pd_char_colour                      'black'
_exptl_crystal_density_diffrn         2.28
_exptl_crystal_F_000                344.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection           'Rigaku Ultima IV Control'
_diffrn_measurement_device_type      'Rigaku Ultima IV'
_diffrn_radiation_type               'Cu K\a'
_diffrn_radiation_wavelength          1.541865
_diffrn_measurement_method            θ/2θ
_diffrn_ambient_temperature         100

_pd_meas_2theta_range_min            10.0000
_pd_meas_2theta_range_max            70.0000
_pd_meas_2theta_range_inc             0.0100
_pd_meas_number_of_points          6001

_reflns_number_total                 48
_reflns_limit_h_min                   0
_reflns_limit_h_max                   5
_reflns_limit_k_min                   0
_reflns_limit_k_max                   5
_reflns_limit_l_min                   0
_reflns_limit_l_max                   7
_reflns_d_resolution_high             1.3469
_reflns_d_resolution_low              5.8895

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement           'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_solution        ''
_computing_structure_refinement      'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_publication_material      'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_molecular_graphics        '?'
_refine_special_details
;
;
_pd_calc_method                      'Rietveld Refinement'
_refine_ls_weighting_scheme           sigma
_refine_ls_structure_factor_coef      Fsqd
_refine_ls_number_restraints          0
_refine_ls_number_constraints         0
_refine_ls_number_parameters         37
_refine_ls_matrix_type                full
_pd_proc_ls_pref_orient_corr
;
    March-Dollase
    h = 1, k = 1, l = 0, Ratio = 0.874(3)
;
_pd_proc_ls_prof_R_factor             0.0381
_pd_proc_ls_prof_wR_expected          0.0272
_pd_proc_ls_prof_wR_factor            0.0523
_refine_ls_goodness_of_fit_all        1.9170
_refine_ls_shift/su_max               0.0670

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_Cromer_Mann_a1
    _atom_type_scat_Cromer_Mann_b1
    _atom_type_scat_Cromer_Mann_a2
    _atom_type_scat_Cromer_Mann_b2
    _atom_type_scat_Cromer_Mann_a3
    _atom_type_scat_Cromer_Mann_b3
    _atom_type_scat_Cromer_Mann_a4
    _atom_type_scat_Cromer_Mann_b4
    _atom_type_scat_Cromer_Mann_c
    _atom_type_scat_source
    'C' 'C' 0.017 0.009
      2.31000       1.02000       1.58860       0.865000
     20.8439       10.2075        0.568700     51.6512        0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'Fe' 'Fe' -1.188 3.202
     11.7695        7.35730       3.52220       2.30450
      4.76110       0.307200     15.3535       76.8805        1.03690
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'Mn' 'Mn' -0.575 2.809
     11.2819        7.35730       3.01930       2.24410
      5.34090       0.343200     17.8674       83.7543        1.08960
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'N' 'N' 0.029 0.018
     12.2126        3.13220       2.01250       1.16630
      0.005700      9.89330      28.9975        0.582600    -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'O' 'O' 0.046 0.032
      3.04850       2.28680       1.54630       0.867000
     13.2771        5.70110       0.323900     32.9089        0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'Rb' 'Rb' -0.573 1.610
     17.1784        9.64350       5.13990       1.52920
      1.78880      17.3151        0.274800    164.934         3.48730
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
    'Zn' 'Zn' -1.609 0.679
     14.0743        7.03180       5.16520       2.41000
      3.26550       0.233300     10.3163       58.7097        1.30410
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    Fe1  Fe  0             0             0             0.012665  Uiso 1
    Mn1  Mn  0             0             0.5           0.012665  Uiso 0.92
    Rb1  Rb  0             0.5           0.25          0.064124  Uiso 1
    C1   C   0             0             0.1738        0.031569  Uiso 1
    C2   C   0.1882        0.1882        0             0.031569  Uiso 1
    N1   N   0             0             0.2847        0.031569  Uiso 1
    N2   N   0.3014        0.3014        0             0.031574  Uiso 1
    O1   O   0             0.5           0.75          0.044328  Uiso 0.044
    O2   O   0.306         0             0.153         0.044328  Uiso 0.164
    Zn1  Zn  0             0             0.5           0.012665  Uiso 0.08
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_publ_flag
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    Fe1  C1   1.83044(9) yes . .
    Fe1  C1   1.83044(9) yes . 5_555
    Fe1  C2   1.89081(5) yes . .
    Fe1  C2   1.89081(5) yes . 2_555
    Fe1  C2   1.89081(5) yes . 3_555
    Fe1  C2   1.89081(5) yes . 4_555
    Mn1  N1   2.26751(11) yes . .
    Mn1  N1   2.26751(11) yes . 5_556
    Mn1  N2   1.99530(5) yes . 9_445
    Mn1  N2   1.99530(5) yes . 10_555
    Mn1  N2   1.99530(5) yes . 11_545
    Mn1  N2   1.99530(5) yes . 12_455
    O1   O2   1.71555(5) yes . 10_555
    O1   O2   1.71555(5) yes . 5_556
    O1   O2   1.71555(5) yes . 6_566
    O1   O2   1.71555(5) yes . 9_455
    N1   Zn1  2.26751(11) yes . .
    N2   Zn1  1.99530(5) yes . 9_554
    C1   N1   1.16798(6) yes . .
    C2   N2   1.13730(3) yes . .
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_publ_flag
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    Fe1  C2   N2   180 yes . . .
    Fe1  C1   N1   180 yes . . .
    Mn1  N2   C2   180 yes 9_554 . .
    Mn1  N1   C1   180 yes . . .
    O2   O1   O2   110.7693(15) yes 5_556 . 9_455
    O2   O1   O2   106.905(3) yes 5_556 . 6_566
    O2   O1   O2   110.7693(15) yes 6_566 . 9_455
    O2   O1   O2   110.7693(15) yes 6_566 . 10_555
    O2   O1   O2   106.905(3) yes 9_455 . 10_555
    O2   O1   O2   110.7693(15) yes 5_556 . 10_555
    N2   Zn1  N2   180 yes 11_545 . 12_455
    N1   Zn1  N1   180 yes . . 5_556
    N1   Zn1  N2   90 yes . . 9_445
    N1   Zn1  N2   90 yes . . 10_555
    N1   Zn1  N2   90 yes . . 11_545
    N2   Zn1  N2   90.000(3) yes 9_445 . 12_455
    N1   Zn1  N2   90 yes 5_556 . 12_455
    N1   Zn1  N2   90 yes 5_556 . 10_555
    N1   Zn1  N2   90 yes 5_556 . 9_445
    N1   Zn1  N2   90 yes . . 12_455
    N2   Zn1  N2   180 yes 9_445 . 10_555
    N2   Zn1  N2   90.000(3) yes 9_445 . 11_545
    N1   Zn1  N2   90 yes 5_556 . 11_545
    N2   Zn1  N2   90.000(3) yes 10_555 . 11_545
    N2   Zn1  N2   90.000(3) yes 10_555 . 12_455
    N1   Mn1  N2   90 yes 5_556 . 10_555
    N2   Mn1  N2   90.000(3) yes 10_555 . 12_455
    N2   Mn1  N2   90.000(3) yes 10_555 . 11_545
    N1   Mn1  N2   90 yes . . 10_555
    N1   Mn1  N2   90 yes . . 11_545
    N1   Mn1  N2   90 yes . . 12_455
    N2   Mn1  N2   180 yes 9_445 . 10_555
    N2   Mn1  N2   90.000(3) yes 9_445 . 11_545
    N2   Mn1  N2   180 yes 11_545 . 12_455
    N1   Mn1  N1   180 yes . . 5_556
    N1   Mn1  N2   90 yes 5_556 . 12_455
    N1   Mn1  N2   90 yes 5_556 . 11_545
    N2   Mn1  N2   90.000(3) yes 9_445 . 12_455
    N1   Mn1  N2   90 yes 5_556 . 9_445
    N1   Mn1  N2   90 yes . . 9_445
    C1   Fe1  C2   90 yes 5_555 . 4_555
    C1   Fe1  C2   90 yes 5_555 . 3_555
    C1   Fe1  C1   180 yes . . 5_555
    C1   Fe1  C2   90 yes . . .
    C1   Fe1  C2   90 yes . . 2_555
    C1   Fe1  C2   90 yes . . 3_555
    C1   Fe1  C2   90 yes . . 4_555
    C1   Fe1  C2   90 yes 5_555 . .
    C1   Fe1  C2   90 yes 5_555 . 2_555
    C2   Fe1  C2   180 yes 3_555 . 4_555
    C2   Fe1  C2   90.000(3) yes 2_555 . 4_555
    C2   Fe1  C2   90.000(3) yes 2_555 . 3_555
    C2   Fe1  C2   90.000(3) yes . . 4_555
    C2   Fe1  C2   90.000(3) yes . . 3_555
    C2   Fe1  C2   180 yes . . 2_555
    C1   N1   Zn1  180 yes . . .
    C2   N2   Zn1  180 yes . . 9_554

loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_d_spacing
_pd_calc_intensity_net
_pd_proc_intensity_net
_pd_peak_width_2theta
1	15.0306	5.88954	396.22	395.87	0.1428
2	16.8227	5.26593	111.16	155.39	0.1419
3	17.6412	5.02341	278.77	301.81	0.1416
4	24.4701	3.6348	585.53	763.21	0.1423
5	25.049	3.55209	309.42	316.27	0.1427
6	28.3339	3.14731	78.99	83.2	0.1452
7	29.3393	3.0417	177.49	179.85	0.1462
8	30.3278	2.94477	74.58	107.46	0.1474
9	34.0224	2.63296	145.23	178.64	0.1526
10	35.7188	2.51171	342.2	356.27	0.1555
11	38.1735	2.35565	59.4	35.75	0.1603
12	38.5751	2.33205	21.43	32.68	0.1612
13	38.9514	2.31038	31.71	40.86	0.162
14	39.7272	2.26703	22.64	21.78	0.1637
15	40.1051	2.24654	22.87	21.44	0.1646
16	42.7127	2.11523	63.72	82.08	0.1709
17	43.7744	2.06635	132.67	144.65	0.1737
18	44.8451	2.01947	16.71	13.82	0.1766
19	46.2043	1.96318	14.56	17.73	0.1804
20	46.8724	1.93674	36.91	25.23	0.1824
21	50.1552	1.8174	132.48	166.2	0.1926
22	51.4071	1.77604	66.24	60.34	0.1968
23	52.0509	1.75558	14.65	18.78	0.1989
24	52.0595	1.75531	8.93	11.91	0.199
25	53.2708	1.71822	15.61	16.64	0.2032
26	53.5812	1.70899	5.31	6.07	0.2043
27	53.8735	1.70041	15.08	19.06	0.2054
28	54.48	1.6829	2.57	0	0.2076
29	54.7773	1.67447	23.23	18.94	0.2086
30	55.402	1.65706	53.65	65.53	0.211
31	57.7265	1.59574	64.73	75.54	0.2199
32	58.0129	1.58854	64.39	74.16	0.221
33	58.6069	1.57385	4.56	4.2	0.2234
34	58.6149	1.57365	0.49	0.54	0.2234
35	59.7363	1.54676	9.34	5.52	0.228
36	60.8608	1.52085	1.9	0	0.2326
37	63.0893	1.47238	36.01	27.25	0.2422
38	63.1122	1.4719	3.45	2.12	0.2423
39	64.732	1.43893	4.81	1.88	0.2496
40	64.7395	1.43878	8.77	3.66	0.2496
41	66.0729	1.41294	11.03	3.83	0.2558
42	66.3304	1.40808	2.29	0.71	0.257
43	66.3304	1.40808	6.66	1.61	0.257
44	67.1296	1.39324	10.76	0	0.2608
45	67.6845	1.38317	37.48	27.07	0.2634
46	68.989	1.36016	43.15	42.61	0.2698
47	69.0109	1.35978	3.98	3.72	0.2699
48	69.7662	1.3469	42.24	23.92	0.2737

# start Validation Reply Form
_vrf_PLAT902_RbMnFe_LT
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....
RESPONSE: The reflection information is embedded in the
CIF file from line 406. Data include the list of 2theta
value, d spacing,the observed peak intensity, the
calculated peak intensity, and FWHM of the peak.
;
